First principles analysis of the terahertz spectrum of PETN

Proceedings of SPIE - The International Society for Optical Engineering

Volumn 6212, Issue , 2006, Pages

  Allis, Damian G ^a   Prokhorova, Darya A ^a   Fedor, Anna M ^a   Korter, Timothy M ^a  

^a SYRACUSE UNIVERSITY   (United States)

Author keywords

Density functional theory; Explosives; Far infrared; Pentaerythritol tetranitrate; Terahertz spectroscopy

Indexed keywords

CELLS; ESTIMATION; MOLECULAR SPECTROSCOPY; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; SPECTRUM ANALYSIS;

DENSITY FUNCTIONAL THEORY; FAR-INFRARED; PENTAERYTHRITOL TETRANITRATE; TERAHERTZ SPECTROSCOPY;

NITROGEN COMPOUNDS;

EID: 33747689847     PISSN: 0277786X     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1117/12.665787     Document Type: Conference Paper

References (21)

1. Federici, J. F. et al. THz imaging and sensing for security applications-explosives, weapons and drugs. Semiconductor Science and Technology 20, S266-S280 (2005).
2. Taday, P. F. Applications of terahertz spectroscopy to pharmaceutical sciences. Philosophical Transactions of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences 362, 351-364 (2004).
3. Allis, D. G., Prokhorova, D. A. & Korter, T. M. Solid-State Modeling of the Terahertz Spectrum of the High Explosive HMX. Journal of Physical Chemistry A 110, 1951-1959 (2006).
4. Delley, B. An all-electron numerical method for solving the local density functional for polyatomic molecules. Journal of Chemical Physics 92, 508-17 (1990).
5. Delley, B. From molecules to solids with the DMol3 approach. Journal of Chemical Physics 113, 7756-7764 (2000).
6. Lo, T. et al. The very far-infrared spectra of energetic materials and possible confusion materials using terahertz pulsed spectroscopy. Vibrational Spectroscopy (submitted).
7. Perdew, J. P. & Wang, Y. Physical Review B: Condensed Matter and Materials Physics 45, 13244 (1992).
8. Vosko, S. H., Wilk, L. & Nusair, M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Canadian Journal of Physics 58, 1200-11 (1980).
9. Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A: Atomic, Molecular, and Optical Physics 38, 3098-100 (1988).
10. Lee, C., Yang, W. & Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B: Condensed Matter and Materials Physics 37, 785-9 (1988).
11. Tsuneda, T., Suzumura, T. & Hirao, K. A new one-parameter progressive Colle-Salvetti-type correlation functional. Journal of Chemical Physics 110, 10664-10678 (1999).
12. Perdew, J. P. et al. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Physical Review B: Condensed Matter and Materials Physics 46, 6671-87 (1992).
13. Boese, A. D. & Handy, N. C. A new parametrization of exchange-correlation generalized gradient approximation functionals. Journal of Chemical Physics 114, 5497-5503 (2001).
14. Perdew, J. P. & Wang, Y. Physical Review B: Condensed Matter and Materials Physics 33, 8800 (1986).
15. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Physical Review Letters 77, 3865-3868 (1996).
16. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. [Erratum to document cited in CA126:51093]. Physical Review Letters 78, 1396 (1997).
17. Hammer, B., Hansen, L. B. & Norskov, J. K. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Physical Review B: Condensed Matter and Materials Physics 59, 7413-7421 (1999).
18. Cady, H. H. & Larson, A. C. Pentaerythritol tetranitrate II. Its crystal structure and transformation to PETN I. Algorithm for refinement of crystal structures with poor data. Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry B31, 1864-9 (1975).
19. Mulliken, R. S. Electronic population analysis on LCAO-MO [linear combination of atomic orbital-molecular orbital] molecular wave functions. I. Journal of Chemical Physics 23, 1833-40 (1955).
20. Hirshfeld, F. L. Bonded-atom fragments for describing molecular charge densities. Theoretica Chimica Acta 44, 129-38 (1977).
21. Fonseca Guerra, C., Handgraaf, J.-W., Baerends Evert, J. & Bickelhaupt, F. M. Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis. Journal of Computational Chemistry 25, 189-210 (2004).